A system for interactive molecular dynamics simulation

J. E. Stone, J. Gullingsrud, K. Schulten

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

We have implemented a system termed Interactive Molecular Dynamics (IMD), which permits manipulation of molecules in molecular dynamics simulations with real-time force feedback and graphical display. Communication is achieved through an efficient socket connection between the visualization program (VMD) and a molecular dynamics program (NAMD) running on single or multiple machines. A natural force feedback interface for molecular steering is provided by a haptic device. We model the effect of simulation speed on the haptic feedback, and discuss results of an IMD study of a 4,000 atom system, the gramicidin A channel.

Original languageEnglish (US)
Title of host publicationProceedings of the Symposium on Interactive 3D Graphics
Pages191-194
Number of pages4
StatePublished - 2001
Event2001 Symposium on Interactive 3D Graphics - Research Triangle Park, NC, United States
Duration: Mar 19 2001Mar 21 2001

Other

Other2001 Symposium on Interactive 3D Graphics
Country/TerritoryUnited States
CityResearch Triangle Park, NC
Period3/19/013/21/01

Keywords

  • Haptic Feedback
  • Molecular Dynamics
  • Steered Molecular Dynamics

ASJC Scopus subject areas

  • General Computer Science

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